6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 341607
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2cc(Cl)ccc2)cc(n1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccc(c1)Cl)CC1CC1
• InChI: InChI=1S/C18H17ClN4O2/c1-20-17(24)14-9-22-10-15(12-3-2-4-13(19)7-12)23(8-11-5-6-11)18(25)16(22)21-14/h2-4,7,9-11H,5-6,8H2,1H3,(H,20,24)
• InChIKey: VJBPPVBEQAOPST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.840844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0834222
• LogD (pH = 7.4): 2.0834222
• Log P: 2.0834222
• 摩尔折射率: 95.7001 cm^3
• 极化性: 35.667217 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.6
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 4